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38 #ifndef DENSFROMFFULLHEADER
39 #define DENSFROMFFULLHEADER
59 int store_all_eigenvalues_to_file,
60 int number_of_occ_eigenvectors,
61 int number_of_unocc_eigenvectors,
62 std::vector<std::vector<ergo_real> > &eigVecOCC,
63 std::vector<std::vector<ergo_real> > &eigVecUNOCC,
64 std::vector<ergo_real> &eigValOCC,
65 std::vector<ergo_real> &eigValUNOCC );
A few matrix algebra routines for dense matrices.
Treal template_blas_sqrt(Treal x)
static void get_dens_from_cmo_FermiDiracDistr(int n, const ergo_real *cmo, const ergo_real *eigv, int noOfOccupiedOrbs, ergo_real *dens, ergo_real electronicTemperature, ergo_real &resultEntropyTerm)
Definition: densfromf_full.cc:135
Definition of the main floating-point datatype used; the ergo_real type.
Memory allocation/deallocation routines.
int get_F_orbs(int n, const ergo_real *F, const ergo_real *ovl, ergo_real *cmo, ergo_real *eigv)
get_f_orbs: use diagonalization to find the molecular orbitals corresponding to given Fock matrix f.
Definition: densfromf_full.cc:63
#define LOG_CAT_ERROR
Definition: output.h:47
#define LOG_CAT_WARNING
Definition: output.h:48
double ergo_real
Definition: realtype.h:69
Treal template_blas_exp(Treal x)
void * ergo_malloc(size_t noOfBytes)
Definition: memorymanag.cc:49
static ergo_real x_times_ln_x(ergo_real x)
Definition: densfromf_full.cc:127
static void get_dens_from_cmo_zeroT(int n, const ergo_real *cmo, const ergo_real *eigv, int noOfOccupiedOrbs, ergo_real *dens, ergo_real &resultHomoLumoGap)
Definition: densfromf_full.cc:97
int get_F_orbs(int n, const ergo_real *F, const ergo_real *ovl, ergo_real *cmo, ergo_real *eigv)
get_f_orbs: use diagonalization to find the molecular orbitals corresponding to given Fock matrix f.
Definition: densfromf_full.cc:63
Treal template_blas_fabs(Treal x)
void multiply_matrices_general_T_1(int An1, int An2, int Bn1, int Bn2, const ergo_real *A, const ergo_real *B, ergo_real *AB)
Definition: matrix_algebra.cc:113
#define LOG_AREA_DENSFROMF
Definition: output.h:61
Treal trace(const XYZ< Treal, MatrixGeneral< Treal, Tmatrix >, MatrixGeneral< Treal, Tmatrix > > &smm)
Definition: MatrixGeneral.h:904
int get_dens_from_fock_full(int n, int noOfOccupiedOrbs, ergo_real *result_P, const ergo_real *F, const ergo_real *ovl, ergo_real factor, ergo_real electronicTemperature, ergo_real &resultEntropyTerm, ergo_real &resultHomoLumoGap, int store_all_eigenvalues_to_file, int number_of_occ_eigenvectors, int number_of_unocc_eigenvectors, std::vector< std::vector< ergo_real > > &eigVecOCC, std::vector< std::vector< ergo_real > > &eigVecUNOCC, std::vector< ergo_real > &eigValOCC, std::vector< ergo_real > &eigValUNOCC)
Definition: densfromf_full.cc:209
int get_dens_from_fock_full(int n, int noOfOccupiedOrbs, ergo_real *result_P, const ergo_real *F, const ergo_real *ovl, ergo_real factor, ergo_real electronicTemperature, ergo_real &resultEntropyTerm, ergo_real &resultHomoLumoGap, int store_all_eigenvalues_to_file, int number_of_occ_eigenvectors, int number_of_unocc_eigenvectors, std::vector< std::vector< ergo_real > > &eigVecOCC, std::vector< std::vector< ergo_real > > &eigVecUNOCC, std::vector< ergo_real > &eigValOCC, std::vector< ergo_real > &eigValUNOCC)
Definition: densfromf_full.cc:209
void print(int area, const char *routine)
Definition: utilities.h:111
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
Treal template_blas_log(Treal x)
#define UNIT_one_eV
Definition: units.h:45
#define LOG_AREA_SCF
Definition: output.h:58
Constants for conversion between units for some common units like Angstrom, electron-volt (eV),...
static void sygv(const int *itype, const char *jobz, const char *uplo, const int *n, T *A, const int *lda, T *B, const int *ldb, T *w, T *work, const int *lwork, int *info)
Definition: mat_gblas.h:293
void ergo_free(void *p)
Definition: memorymanag.cc:68
Functionality for determining an approximate value of the "machine epsilon" – the smallest number tha...
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonali...
Time-measuring class.
Definition: utilities.h:80
Functionality for writing output messages to a text file.